[3H]ramosetron   

GtoPdb Ligand ID: 2305

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 50.68
Molecular weight 279.14
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cn(c2c1cccc2)C)C1CCc2c(C1)[nH]cn2
Isomeric SMILES O=C(c1cn(c2c1cccc2)C([3H])([3H])[3H])[C@@H]1CCc2c(C1)[nH]cn2
InChI InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1/i1T3
InChI Key NTHPAPBPFQJABD-WENCKANPSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel